REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1wdx_1_B DATA FIRST_RESID 5 DATA SEQUENCE PEVPFKVVAQ FPYKSDYEDD LNFEKDQEII VTSVEDAEWY FGEYQDSNGD DATA SEQUENCE VIEGIFPKSF VAV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 P HA 0.000 nan 4.420 nan 0.000 0.216 5 P C 0.000 177.165 177.300 -0.225 0.000 1.155 5 P CA 0.000 62.881 63.100 -0.366 0.000 0.800 5 P CB 0.000 31.181 31.700 -0.865 0.000 0.726 6 E N 0.706 120.868 120.200 -0.064 0.000 2.283 6 E HA 0.335 4.687 4.350 0.002 0.000 0.278 6 E C -0.283 176.461 176.600 0.239 0.000 1.027 6 E CA -0.481 55.963 56.400 0.074 0.000 0.843 6 E CB 2.211 31.940 29.700 0.048 0.000 1.062 6 E HN 0.232 nan 8.360 nan 0.000 0.401 7 V N 5.701 125.760 119.914 0.242 0.000 2.583 7 V HA 0.172 4.293 4.120 0.002 0.000 0.287 7 V C -1.689 174.475 176.094 0.116 0.000 1.051 7 V CA -1.126 61.309 62.300 0.226 0.000 1.010 7 V CB 1.130 33.046 31.823 0.155 0.000 0.988 7 V HN 0.592 nan 8.190 nan 0.000 0.478 8 P HA 0.547 nan 4.420 nan 0.000 0.282 8 P C -1.291 176.060 177.300 0.086 0.000 1.259 8 P CA -0.302 62.796 63.100 -0.004 0.000 0.826 8 P CB 1.186 32.858 31.700 -0.046 0.000 1.064 9 F N -2.071 117.845 119.950 -0.058 0.000 2.643 9 F HA 0.646 5.175 4.527 0.003 0.000 0.314 9 F C -0.627 175.126 175.800 -0.079 0.000 1.096 9 F CA -1.389 56.572 58.000 -0.065 0.000 0.953 9 F CB 1.473 40.426 39.000 -0.077 0.000 1.345 9 F HN 0.005 nan 8.300 nan 0.000 0.468 10 K N 1.885 122.369 120.400 0.141 0.000 2.143 10 K HA 0.708 5.029 4.320 0.002 0.000 0.272 10 K C -0.908 175.756 176.600 0.107 0.000 1.001 10 K CA -0.932 55.375 56.287 0.032 0.000 0.915 10 K CB 2.110 34.621 32.500 0.018 0.000 1.047 10 K HN 0.708 nan 8.250 nan 0.000 0.458 11 V N -1.363 118.548 119.914 -0.004 0.000 3.114 11 V HA 0.604 4.725 4.120 0.002 0.000 0.308 11 V C -1.003 175.029 176.094 -0.104 0.000 1.168 11 V CA -0.990 61.319 62.300 0.015 0.000 1.015 11 V CB 2.061 33.940 31.823 0.093 0.000 1.050 11 V HN 0.387 nan 8.190 nan 0.000 0.433 12 V N 2.400 122.256 119.914 -0.097 0.000 2.407 12 V HA 0.773 4.894 4.120 0.002 0.000 0.291 12 V C 0.794 176.773 176.094 -0.192 0.000 1.018 12 V CA -0.163 62.039 62.300 -0.165 0.000 0.842 12 V CB 1.290 33.044 31.823 -0.115 0.000 0.996 12 V HN 1.464 nan 8.190 nan 0.000 0.426 13 A N 4.115 126.749 122.820 -0.311 0.000 2.515 13 A HA 0.221 4.543 4.320 0.002 0.000 0.263 13 A C 1.220 178.698 177.584 -0.177 0.000 1.096 13 A CA -0.047 51.837 52.037 -0.256 0.000 0.769 13 A CB 0.228 19.017 19.000 -0.350 0.000 1.040 13 A HN 0.819 nan 8.150 nan 0.000 0.505 14 Q N 1.326 120.995 119.800 -0.219 0.000 2.123 14 Q HA 0.059 4.400 4.340 0.002 0.000 0.199 14 Q C -0.532 174.987 176.000 -0.802 0.000 0.966 14 Q CA 1.406 56.862 55.803 -0.579 0.000 0.845 14 Q CB -0.123 28.133 28.738 -0.804 0.000 0.907 14 Q HN 0.759 nan 8.270 nan 0.000 0.439 15 F N 0.270 120.255 119.950 0.057 0.000 2.576 15 F HA 0.414 4.942 4.527 0.002 0.000 0.313 15 F C -2.188 173.670 175.800 0.096 0.000 1.078 15 F CA -3.075 54.920 58.000 -0.009 0.000 0.921 15 F CB 1.352 40.237 39.000 -0.191 0.000 1.232 15 F HN -0.218 nan 8.300 nan 0.000 0.459 16 P HA -0.017 nan 4.420 nan 0.000 0.268 16 P C -1.328 176.023 177.300 0.086 0.000 1.204 16 P CA 0.187 63.387 63.100 0.167 0.000 0.768 16 P CB 0.560 32.305 31.700 0.076 0.000 0.842 17 Y N 3.510 123.609 120.300 -0.336 0.000 2.334 17 Y HA 0.519 5.072 4.550 0.004 0.000 0.336 17 Y C -0.485 175.223 175.900 -0.319 0.000 0.960 17 Y CA -1.295 56.597 58.100 -0.347 0.000 1.164 17 Y CB 1.362 39.493 38.460 -0.548 0.000 1.155 17 Y HN 0.193 nan 8.280 nan 0.000 0.478 18 K N 3.813 123.965 120.400 -0.414 0.000 2.640 18 K HA 0.478 4.799 4.320 0.002 0.000 0.245 18 K C -1.085 175.293 176.600 -0.370 0.000 0.962 18 K CA -0.321 55.751 56.287 -0.359 0.000 0.896 18 K CB 1.108 33.509 32.500 -0.166 0.000 1.147 18 K HN 0.679 nan 8.250 nan 0.000 0.445 19 S N 0.557 115.999 115.700 -0.430 0.000 2.751 19 S HA 0.491 4.963 4.470 0.002 0.000 0.310 19 S C -0.149 174.324 174.600 -0.211 0.000 1.128 19 S CA -0.713 57.324 58.200 -0.272 0.000 0.931 19 S CB 1.275 64.354 63.200 -0.202 0.000 1.177 19 S HN 0.372 nan 8.310 nan 0.000 0.530 20 D N -0.525 119.692 120.400 -0.305 0.000 2.369 20 D HA 0.250 4.891 4.640 0.002 0.000 0.211 20 D C -0.767 175.331 176.300 -0.336 0.000 1.077 20 D CA 0.353 54.148 54.000 -0.341 0.000 0.842 20 D CB 0.008 40.556 40.800 -0.420 0.000 0.947 20 D HN 0.443 nan 8.370 nan 0.000 0.509 21 Y N 0.851 121.149 120.300 -0.004 0.000 2.376 21 Y HA 0.188 4.738 4.550 -0.000 0.000 0.325 21 Y C 1.738 177.655 175.900 0.028 0.000 1.199 21 Y CA -0.771 57.340 58.100 0.019 0.000 1.206 21 Y CB 1.246 39.730 38.460 0.040 0.000 1.229 21 Y HN -0.277 nan 8.280 nan 0.000 0.480 22 E N 0.665 120.992 120.200 0.212 0.000 2.033 22 E HA -0.143 4.208 4.350 0.002 0.000 0.189 22 E C 1.096 177.787 176.600 0.152 0.000 0.979 22 E CA 1.809 58.291 56.400 0.135 0.000 0.802 22 E CB -0.123 29.637 29.700 0.100 0.000 0.763 22 E HN 0.715 nan 8.360 nan 0.000 0.449 23 D N 0.988 121.477 120.400 0.149 0.000 2.228 23 D HA -0.124 4.517 4.640 0.002 0.000 0.203 23 D C -0.312 176.131 176.300 0.239 0.000 0.988 23 D CA 1.039 55.132 54.000 0.156 0.000 0.864 23 D CB -0.356 40.481 40.800 0.063 0.000 0.928 23 D HN 0.270 nan 8.370 nan 0.000 0.469 24 D N 0.276 120.835 120.400 0.264 0.000 2.351 24 D HA 0.162 4.803 4.640 0.002 0.000 0.251 24 D C -0.016 176.491 176.300 0.345 0.000 1.137 24 D CA -0.457 53.769 54.000 0.378 0.000 0.879 24 D CB 1.121 42.165 40.800 0.407 0.000 1.181 24 D HN -0.085 nan 8.370 nan 0.000 0.448 25 L N 3.532 125.045 121.223 0.484 0.000 2.313 25 L HA 0.218 4.559 4.340 0.002 0.000 0.282 25 L C -0.378 176.719 176.870 0.378 0.000 1.092 25 L CA -0.178 54.933 54.840 0.452 0.000 0.831 25 L CB -0.003 42.417 42.059 0.603 0.000 1.159 25 L HN 0.200 nan 8.230 nan 0.000 0.442 26 N N 4.775 123.579 118.700 0.173 0.000 2.495 26 N HA 0.696 5.437 4.740 0.002 0.000 0.280 26 N C -0.918 174.659 175.510 0.112 0.000 1.168 26 N CA -0.052 52.941 53.050 -0.095 0.000 0.978 26 N CB 1.285 39.708 38.487 -0.106 0.000 1.191 26 N HN 0.494 nan 8.380 nan 0.000 0.497 27 F N -2.445 117.589 119.950 0.140 0.000 2.773 27 F HA 0.517 5.047 4.527 0.005 0.000 0.314 27 F C -0.359 175.445 175.800 0.007 0.000 1.160 27 F CA -1.099 56.922 58.000 0.034 0.000 0.920 27 F CB 0.969 39.847 39.000 -0.204 0.000 1.323 27 F HN 0.086 nan 8.300 nan 0.000 0.457 28 E N 0.529 120.863 120.200 0.223 0.000 2.302 28 E HA 0.268 4.620 4.350 0.002 0.000 0.255 28 E C -0.974 175.708 176.600 0.137 0.000 1.099 28 E CA -1.091 55.389 56.400 0.133 0.000 0.929 28 E CB 1.558 31.296 29.700 0.062 0.000 1.203 28 E HN 0.631 nan 8.360 nan 0.000 0.459 29 K N 0.819 121.262 120.400 0.072 0.000 2.414 29 K HA -0.085 4.236 4.320 0.002 0.000 0.272 29 K C -0.477 176.093 176.600 -0.049 0.000 0.993 29 K CA 0.287 56.582 56.287 0.014 0.000 0.964 29 K CB 0.233 32.734 32.500 0.001 0.000 0.925 29 K HN 0.351 nan 8.250 nan 0.000 0.487 30 D N 0.512 120.852 120.400 -0.100 0.000 3.077 30 D HA -0.209 4.432 4.640 0.002 0.000 0.217 30 D C -0.371 175.832 176.300 -0.160 0.000 1.162 30 D CA 1.009 54.936 54.000 -0.122 0.000 0.943 30 D CB -0.904 39.844 40.800 -0.087 0.000 1.122 30 D HN 0.568 nan 8.370 nan 0.000 0.413 31 Q N 1.244 120.907 119.800 -0.227 0.000 2.304 31 Q HA 0.263 4.604 4.340 0.002 0.000 0.260 31 Q C -0.288 175.479 176.000 -0.388 0.000 0.965 31 Q CA 0.128 55.720 55.803 -0.351 0.000 0.898 31 Q CB 0.772 29.184 28.738 -0.543 0.000 1.196 31 Q HN 0.255 nan 8.270 nan 0.000 0.402 32 E N 3.603 123.626 120.200 -0.295 0.000 2.289 32 E HA 0.451 4.803 4.350 0.002 0.000 0.278 32 E C -1.018 175.426 176.600 -0.261 0.000 1.032 32 E CA -0.253 56.009 56.400 -0.229 0.000 0.854 32 E CB 0.549 30.174 29.700 -0.124 0.000 1.046 32 E HN 0.676 nan 8.360 nan 0.000 0.409 33 I N 4.998 125.421 120.570 -0.244 0.000 2.607 33 I HA 0.282 4.454 4.170 0.002 0.000 0.290 33 I C -0.786 175.246 176.117 -0.142 0.000 1.129 33 I CA -0.686 60.488 61.300 -0.210 0.000 1.042 33 I CB 1.893 39.633 38.000 -0.432 0.000 1.242 33 I HN 0.490 nan 8.210 nan 0.000 0.421 34 I N 6.160 126.672 120.570 -0.097 0.000 2.312 34 I HA 0.216 4.387 4.170 0.002 0.000 0.291 34 I C -0.164 175.825 176.117 -0.213 0.000 1.031 34 I CA -0.672 60.535 61.300 -0.156 0.000 1.293 34 I CB 1.184 39.126 38.000 -0.096 0.000 1.403 34 I HN 0.188 nan 8.210 nan 0.000 0.484 35 V N 5.941 125.576 119.914 -0.466 0.000 2.470 35 V HA 0.048 4.169 4.120 0.002 0.000 0.276 35 V C 1.270 177.123 176.094 -0.403 0.000 1.040 35 V CA 0.168 62.129 62.300 -0.565 0.000 1.008 35 V CB 0.771 31.782 31.823 -1.354 0.000 0.990 35 V HN 0.944 nan 8.190 nan 0.000 0.477 36 T N -0.126 114.346 114.554 -0.136 0.000 3.015 36 T HA 0.182 4.533 4.350 0.002 0.000 0.250 36 T C 0.541 175.298 174.700 0.094 0.000 1.057 36 T CA 0.429 62.532 62.100 0.006 0.000 1.066 36 T CB 0.230 69.159 68.868 0.102 0.000 0.959 36 T HN 0.723 nan 8.240 nan 0.000 0.488 37 S N 0.192 115.986 115.700 0.156 0.000 2.537 37 S HA 0.595 5.067 4.470 0.002 0.000 0.271 37 S C -1.151 173.569 174.600 0.201 0.000 1.148 37 S CA -0.970 57.327 58.200 0.161 0.000 0.868 37 S CB 1.876 65.160 63.200 0.141 0.000 1.115 37 S HN 0.081 nan 8.310 nan 0.000 0.461 38 V N 3.509 123.552 119.914 0.215 0.000 2.372 38 V HA 0.225 4.347 4.120 0.002 0.000 0.261 38 V C 1.106 177.297 176.094 0.161 0.000 1.055 38 V CA -0.189 62.275 62.300 0.273 0.000 0.930 38 V CB 0.408 32.408 31.823 0.296 0.000 1.031 38 V HN 0.934 nan 8.190 nan 0.000 0.479 39 E N 3.394 123.682 120.200 0.148 0.000 2.047 39 E HA -0.075 4.277 4.350 0.002 0.000 0.191 39 E C 0.479 177.114 176.600 0.058 0.000 0.987 39 E CA 1.519 57.962 56.400 0.072 0.000 0.799 39 E CB 0.278 30.013 29.700 0.058 0.000 0.752 39 E HN 1.029 nan 8.360 nan 0.000 0.449 40 D N -2.506 117.947 120.400 0.088 0.000 3.455 40 D HA 0.325 4.966 4.640 0.002 0.000 0.320 40 D C 0.647 176.976 176.300 0.047 0.000 1.401 40 D CA 0.080 54.119 54.000 0.066 0.000 0.982 40 D CB -0.238 40.599 40.800 0.062 0.000 1.397 40 D HN -0.092 nan 8.370 nan 0.000 0.607 41 A N -0.715 122.122 122.820 0.028 0.000 1.968 41 A HA 0.007 4.329 4.320 0.002 0.000 0.217 41 A C 1.554 179.075 177.584 -0.104 0.000 1.169 41 A CA 1.254 53.277 52.037 -0.022 0.000 0.638 41 A CB -0.603 18.388 19.000 -0.015 0.000 0.812 41 A HN 0.526 nan 8.150 nan 0.000 0.446 42 E N -2.972 117.173 120.200 -0.092 0.000 2.498 42 E HA 0.086 4.438 4.350 0.002 0.000 0.203 42 E C -1.195 175.052 176.600 -0.589 0.000 1.013 42 E CA -0.276 55.934 56.400 -0.317 0.000 0.927 42 E CB 0.345 29.876 29.700 -0.281 0.000 1.012 42 E HN 0.689 nan 8.360 nan 0.000 0.482 43 W N 0.505 121.615 121.300 -0.317 0.000 2.687 43 W HA 0.324 4.987 4.660 0.004 0.000 0.328 43 W C -0.693 175.647 176.519 -0.298 0.000 1.012 43 W CA -0.873 56.282 57.345 -0.316 0.000 1.262 43 W CB 0.645 30.003 29.460 -0.170 0.000 1.331 43 W HN -0.083 nan 8.180 nan 0.000 0.433 44 Y N 2.000 122.156 120.300 -0.241 0.000 2.281 44 Y HA 0.428 4.979 4.550 0.002 0.000 0.337 44 Y C -0.011 175.725 175.900 -0.273 0.000 1.304 44 Y CA -1.113 56.766 58.100 -0.369 0.000 1.465 44 Y CB 0.421 38.417 38.460 -0.774 0.000 1.350 44 Y HN 0.251 nan 8.280 nan 0.000 0.575 45 F N 0.119 120.030 119.950 -0.065 0.000 2.547 45 F HA 0.776 5.303 4.527 0.000 0.000 0.316 45 F C -0.189 175.663 175.800 0.086 0.000 1.121 45 F CA -0.592 57.425 58.000 0.029 0.000 0.911 45 F CB 1.693 40.726 39.000 0.055 0.000 1.179 45 F HN 0.519 nan 8.300 nan 0.000 0.443 46 G N 4.285 112.838 108.800 -0.412 0.000 2.495 46 G HA2 0.513 4.475 3.960 0.002 0.000 0.294 46 G HA3 0.513 4.475 3.960 0.002 0.000 0.294 46 G C -2.204 172.583 174.900 -0.189 0.000 1.397 46 G CA -0.809 44.174 45.100 -0.194 0.000 0.790 46 G HN 0.805 nan 8.290 nan 0.000 0.486 47 E N -1.549 118.602 120.200 -0.082 0.000 2.416 47 E HA 0.775 5.127 4.350 0.002 0.000 0.273 47 E C -1.599 175.059 176.600 0.096 0.000 0.935 47 E CA -1.125 55.249 56.400 -0.044 0.000 0.784 47 E CB 2.635 32.274 29.700 -0.102 0.000 1.301 47 E HN 1.042 nan 8.360 nan 0.000 0.454 48 Y N -1.852 118.407 120.300 -0.069 0.000 2.638 48 Y HA 0.344 4.895 4.550 0.002 0.000 0.335 48 Y C -1.156 174.723 175.900 -0.034 0.000 1.155 48 Y CA -1.290 56.771 58.100 -0.064 0.000 1.046 48 Y CB 1.531 39.939 38.460 -0.087 0.000 1.303 48 Y HN 0.526 nan 8.280 nan 0.000 0.460 49 Q N 3.500 123.327 119.800 0.046 0.000 2.361 49 Q HA 0.159 4.501 4.340 0.002 0.000 0.250 49 Q C -0.673 175.350 176.000 0.039 0.000 1.023 49 Q CA -0.656 55.133 55.803 -0.023 0.000 0.915 49 Q CB 0.521 29.271 28.738 0.019 0.000 1.238 49 Q HN 0.805 nan 8.270 nan 0.000 0.451 50 D N 1.640 121.976 120.400 -0.106 0.000 2.349 50 D HA -0.046 4.595 4.640 0.002 0.000 0.239 50 D C 0.411 176.746 176.300 0.059 0.000 1.315 50 D CA -0.090 53.925 54.000 0.026 0.000 0.937 50 D CB 0.531 41.292 40.800 -0.065 0.000 1.133 50 D HN 0.337 nan 8.370 nan 0.000 0.489 51 S N -0.632 115.113 115.700 0.074 0.000 2.399 51 S HA -0.127 4.345 4.470 0.002 0.000 0.231 51 S C 1.390 176.005 174.600 0.025 0.000 1.022 51 S CA 0.649 58.879 58.200 0.050 0.000 0.983 51 S CB -0.422 62.807 63.200 0.049 0.000 0.803 51 S HN 0.455 nan 8.310 nan 0.000 0.480 52 N N 0.750 119.458 118.700 0.014 0.000 2.550 52 N HA 0.008 4.750 4.740 0.002 0.000 0.186 52 N C 1.460 176.968 175.510 -0.003 0.000 1.110 52 N CA 0.942 53.993 53.050 0.003 0.000 0.912 52 N CB -0.115 38.369 38.487 -0.004 0.000 0.968 52 N HN 0.560 nan 8.380 nan 0.000 0.448 53 G N 0.405 109.203 108.800 -0.004 0.000 2.225 53 G HA2 -0.228 3.734 3.960 0.002 0.000 0.254 53 G HA3 -0.228 3.734 3.960 0.002 0.000 0.254 53 G C -0.307 174.578 174.900 -0.024 0.000 0.988 53 G CA 0.038 45.133 45.100 -0.008 0.000 0.625 53 G HN 0.296 nan 8.290 nan 0.000 0.527 54 D N 0.639 121.018 120.400 -0.036 0.000 2.341 54 D HA 0.436 5.077 4.640 0.002 0.000 0.245 54 D C 0.807 177.052 176.300 -0.092 0.000 1.106 54 D CA -0.091 53.879 54.000 -0.052 0.000 0.905 54 D CB 1.918 42.689 40.800 -0.048 0.000 1.202 54 D HN 0.141 nan 8.370 nan 0.000 0.426 55 V N 2.601 122.462 119.914 -0.088 0.000 2.649 55 V HA 0.298 4.419 4.120 0.002 0.000 0.292 55 V C 0.533 176.530 176.094 -0.161 0.000 1.055 55 V CA -0.393 61.831 62.300 -0.127 0.000 1.023 55 V CB 0.780 32.559 31.823 -0.073 0.000 0.992 55 V HN 0.344 nan 8.190 nan 0.000 0.480 56 I N 2.102 122.509 120.570 -0.273 0.000 2.533 56 I HA 0.824 4.995 4.170 0.002 0.000 0.290 56 I C -0.435 175.569 176.117 -0.188 0.000 1.056 56 I CA -0.643 60.522 61.300 -0.226 0.000 1.057 56 I CB 2.034 39.864 38.000 -0.282 0.000 1.240 56 I HN 0.770 nan 8.210 nan 0.000 0.423 57 E N 4.142 124.295 120.200 -0.078 0.000 2.378 57 E HA 0.972 5.323 4.350 0.002 0.000 0.265 57 E C -0.361 176.232 176.600 -0.011 0.000 0.932 57 E CA -1.382 54.943 56.400 -0.125 0.000 0.795 57 E CB 2.611 32.205 29.700 -0.176 0.000 1.296 57 E HN 1.082 nan 8.360 nan 0.000 0.438 58 G N 0.302 109.004 108.800 -0.163 0.000 2.350 58 G HA2 0.258 4.219 3.960 0.002 0.000 0.304 58 G HA3 0.258 4.219 3.960 0.002 0.000 0.304 58 G C -1.007 174.135 174.900 0.403 0.000 1.421 58 G CA -0.629 44.629 45.100 0.264 0.000 0.934 58 G HN 0.837 nan 8.290 nan 0.000 0.632 59 I N -0.928 119.993 120.570 0.585 0.000 2.519 59 I HA 0.868 5.040 4.170 0.002 0.000 0.287 59 I C -0.173 176.423 176.117 0.799 0.000 1.047 59 I CA -0.763 60.876 61.300 0.564 0.000 1.381 59 I CB 0.905 39.132 38.000 0.378 0.000 1.417 59 I HN 0.649 nan 8.210 nan 0.000 0.540 60 F N 3.040 123.379 119.950 0.649 0.000 2.645 60 F HA 0.814 5.342 4.527 0.001 0.000 0.310 60 F C -3.066 172.603 175.800 -0.219 0.000 1.102 60 F CA -3.176 55.051 58.000 0.378 0.000 0.952 60 F CB 0.595 39.931 39.000 0.560 0.000 1.326 60 F HN 0.192 nan 8.300 nan 0.000 0.456 61 P HA 0.192 nan 4.420 nan 0.000 0.271 61 P C -0.178 176.756 177.300 -0.610 0.000 1.216 61 P CA -0.264 62.081 63.100 -1.259 0.000 0.771 61 P CB 0.979 31.583 31.700 -1.827 0.000 0.864 62 K N 1.175 121.160 120.400 -0.691 0.000 2.211 62 K HA -0.083 4.238 4.320 0.002 0.000 0.203 62 K C 1.799 178.316 176.600 -0.138 0.000 1.050 62 K CA 1.623 57.600 56.287 -0.517 0.000 0.945 62 K CB -0.305 31.698 32.500 -0.828 0.000 0.732 62 K HN 0.518 nan 8.250 nan 0.000 0.451 63 S N 0.671 116.240 115.700 -0.219 0.000 2.423 63 S HA -0.064 4.408 4.470 0.002 0.000 0.231 63 S C 1.476 176.308 174.600 0.387 0.000 1.014 63 S CA 0.596 58.817 58.200 0.036 0.000 0.965 63 S CB -0.293 62.897 63.200 -0.017 0.000 0.785 63 S HN 0.106 nan 8.310 nan 0.000 0.495 64 F N 2.685 122.722 119.950 0.145 0.000 2.811 64 F HA 0.393 4.920 4.527 0.001 0.000 0.301 64 F C 0.969 176.913 175.800 0.239 0.000 1.151 64 F CA -1.290 56.898 58.000 0.312 0.000 1.412 64 F CB -1.005 38.179 39.000 0.306 0.000 1.113 64 F HN 0.164 nan 8.300 nan 0.000 0.579 65 V N -2.714 117.410 119.914 0.351 0.000 3.102 65 V HA 0.977 5.099 4.120 0.002 0.000 0.312 65 V C -0.557 175.641 176.094 0.173 0.000 1.135 65 V CA -1.537 60.877 62.300 0.191 0.000 1.022 65 V CB 1.382 33.341 31.823 0.228 0.000 1.056 65 V HN -0.057 nan 8.190 nan 0.000 0.436 66 A N 1.647 124.523 122.820 0.093 0.000 2.355 66 A HA 0.876 5.198 4.320 0.002 0.000 0.317 66 A C -0.301 177.340 177.584 0.096 0.000 1.094 66 A CA -0.682 51.406 52.037 0.085 0.000 0.764 66 A CB 1.582 20.593 19.000 0.019 0.000 1.230 66 A HN 1.263 nan 8.150 nan 0.000 0.448 67 V N 0.000 119.976 119.914 0.103 0.000 2.409 67 V HA 0.000 4.121 4.120 0.002 0.000 0.244 67 V CA 0.000 62.347 62.300 0.079 0.000 1.235 67 V CB 0.000 31.814 31.823 -0.014 0.000 1.184 67 V HN 0.000 nan 8.190 nan 0.000 0.556